(6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one

C30H25F2N7O2S — CID 171756086

About (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one

(6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one (PubChem CID 171756086) has the molecular formula C30H25F2N7O2S and a molecular weight of 585.64 g/mol. Its IUPAC name is (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one.

Molecular Properties

• Compound Name: (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one
• PubChem CID: 171756086
• Molecular Formula: C30H25F2N7O2S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.18
• IUPAC Name: (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one
• SMILES: [C-]#[N+]c1c(N)sc2c(F)ccc(-c3nc4c5c(nc(=O)n4-c4c(C)ccnc4C(C)C)N4CCC[C@@H]4COc5c3F)c12
• InChI: InChI=1S/C30H25F2N7O2S/c1-13(2)21-24(14(3)9-10-35-21)39-29-19-25(41-12-15-6-5-11-38(15)28(19)37-30(39)40)20(32)22(36-29)16-7-8-17(31)26-18(16)23(34-4)27(33)42-26/h7-10,13,15H,5-6,11-12,33H2,1-3H3/t15-/m1/s1
• InChIKey: RLGCSBYRXWBBCM-OAHLLOKOSA-N
• XLogP: 6.26
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one?

The IUPAC name of (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one (CID 171756086) is (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one.

What is the SMILES notation for (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one?

The canonical SMILES for (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one is [C-]#[N+]c1c(N)sc2c(F)ccc(-c3nc4c5c(nc(=O)n4-c4c(C)ccnc4C(C)C)N4CCC[C@@H]4COc5c3F)c12.

What is the InChIKey of (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one?

The InChIKey is RLGCSBYRXWBBCM-OAHLLOKOSA-N. The full InChI is InChI=1S/C30H25F2N7O2S/c1-13(2)21-24(14(3)9-10-35-21)39-29-19-25(41-12-15-6-5-11-38(15)28(19)37-30(39)40)20(32)22(36-29)16-7-8-17(31)26-18(16)23(34-4)27(33)42-26/h7-10,13,15H,5-6,11-12,33H2,1-3H3/t15-/m1/s1.

What are the key properties of (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one?

(6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one has a molecular weight of 585.64 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-11-(2-amino-7-fluoro-3-isocyano-1-benzothiophen-4-yl)-10-fluoro-14-(4-methyl-2-propan-2-yl-3-pyridinyl)-8-oxa-2,12,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12-tetraen-15-one is sourced from PubChem (CID 171756086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).